CID 494611

Nsc627892

Structural Information

Molecular Formula
C20H23N5O3
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=[N+]2[O-])CNC(CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C20H23N5O3/c21-20(22)23-11-5-8-16(19(26)27)24-12-15-13-6-1-3-9-17(13)25(28)18-10-4-2-7-14(15)18/h1-4,6-7,9-10,16,24H,5,8,11-12H2,(H,26,27)(H4,21,22,23)
InChIKey
LXYUWETVIGQKDY-UHFFFAOYSA-N
Compound name
5-(diaminomethylideneamino)-2-[(10-oxidoacridin-10-ium-9-yl)methylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.18008 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.18736 183.1
[M+Na]+ 404.16930 186.3
[M-H]- 380.17280 184.4
[M+NH4]+ 399.21390 192.2
[M+K]+ 420.14324 176.9
[M+H-H2O]+ 364.17734 178.4
[M+HCOO]- 426.17828 203.1
[M+CH3COO]- 440.19393 220.3
[M+Na-2H]- 402.15475 190.0
[M]+ 381.17953 179.8
[M]- 381.18063 179.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.